[1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate

C25H30O12 — CID 53260923

About [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate

[1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate (PubChem CID 53260923) has the molecular formula C25H30O12 and a molecular weight of 522.50 g/mol. Its IUPAC name is [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate
• PubChem CID: 53260923
• Molecular Formula: C25H30O12
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.17
• IUPAC Name: [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate
• SMILES: COc1c2ccoc2cc2oc(=O)c(CC(OC(C)=O)C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
• InChI: InChI=1S/C25H30O12/c1-11(27)34-18(25(2,3)37-24-21(30)20(29)19(28)17(10-26)36-24)8-12-7-14-16(35-23(12)31)9-15-13(5-6-33-15)22(14)32-4/h5-7,9,17-21,24,26,28-30H,8,10H2,1-4H3/t17-,18?,19-,20+,21-,24+/m1/s1
• InChIKey: LPOGNBISSOHXID-VXCUJOGUSA-N
• XLogP: 0.62
• TPSA: 178.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate?

The IUPAC name of [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate (CID 53260923) is [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate.

What is the SMILES notation for [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate?

The canonical SMILES for [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate is COc1c2ccoc2cc2oc(=O)c(CC(OC(C)=O)C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12.

What is the InChIKey of [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate?

The InChIKey is LPOGNBISSOHXID-VXCUJOGUSA-N. The full InChI is InChI=1S/C25H30O12/c1-11(27)34-18(25(2,3)37-24-21(30)20(29)19(28)17(10-26)36-24)8-12-7-14-16(35-23(12)31)9-15-13(5-6-33-15)22(14)32-4/h5-7,9,17-21,24,26,28-30H,8,10H2,1-4H3/t17-,18?,19-,20+,21-,24+/m1/s1.

What are the key properties of [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate?

[1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate has a molecular weight of 522.50 g/mol, XLogP of 0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl] acetate is sourced from PubChem (CID 53260923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).